HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbcn (60) | 24.459 | 12.310 | 8.952 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 24.818 | 11.991 | 8.609 | 90.00 | 90.00 | 90.00 | -1791.249 eV | 1.32% | Download CIF |
| MACE-OFF | Pbcn (60) | 24.623 | 12.060 | 8.633 | 90.00 | 90.00 | 90.00 | -191343.593 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pbcn (60) | 24.467 | 12.312 | 8.954 | 90.00 | 90.00 | 90.00 | -1789.766 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 25.532 | 12.482 | 7.849 | 90.00 | 90.00 | 90.00 | -1791.394 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 25.529 | 12.653 | 7.970 | 90.00 | 90.00 | 90.00 | -191343.578 kJ/mol | 3.02% | Download CIF |
| GAFF+UMA | Pbcn (60) | 25.445 | 12.759 | 8.199 | 90.00 | 90.00 | 90.00 | -1789.601 eV | 2.68% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.